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Research Output 1983 2019

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Article
2004
21 Citations (Scopus)

Silicon-carbon unsaturated compounds. 69. Reactions of silenes produced thermally from pivaloyl- and adamantoyltris (trimethylsilyl) silane with silyl-substituted butadiynes and enynes

Naka, A., Ohnishi, H., Miyahara, I., Hirotsu, K., Shiota, Y., Yoshizawa, K. & Ishikawa, M., Aug 30 2004, In : Organometallics. 23, 18, p. 4277-4287 11 p.

Research output: Contribution to journalArticle

Unsaturated compounds
carbon compounds
Silanes
Silicon
silanes
13 Citations (Scopus)

Theoretical study of thermal isomerization of silacyclobutene to cyclopropene

Shiota, Y., Yasunaga, M., Naka, A., Ishikawa, M. & Yoshizawa, K., Sep 27 2004, In : Organometallics. 23, 20, p. 4744-4749 6 p.

Research output: Contribution to journalArticle

Isomerization
isomerization
shift
tert-Butyl Alcohol
cyclopropane
39 Citations (Scopus)

The role of fullerene hemispheres in determining structural features of finite-length carbon nanotubes

Yumura, T., Bandow, S., Yoshizawa, K. & Iijima, S., Aug 5 2004, In : Journal of Physical Chemistry B. 108, 31, p. 11426-11434 9 p.

Research output: Contribution to journalArticle

Fullerenes
Nanotubes
Carbon Nanotubes
hemispheres
fullerenes
65 Citations (Scopus)

Wire-length dependence of the conductance of oligo(p-phenylene) dithiolate wires: A consideration from molecular orbitals

Kondo, M., Tada, T. & Yoshizawa, K., Oct 21 2004, In : Journal of Physical Chemistry A. 108, 42, p. 9143-9149 7 p.

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
wire
Wire
Peptide Elongation Factor G
2003
62 Citations (Scopus)

Alkane oxidation by VO2+ in the gas phase: A unique dependence of reactivity on the chain length

Engeser, M., Schlangen, M., Schröder, D., Schwarz, H., Yumura, T. & Yoshizawa, K., Sep 15 2003, In : Organometallics. 22, 19, p. 3933-3943 11 p.

Research output: Contribution to journalArticle

Propane
Alkanes
butanes
Chain length
propane
28 Citations (Scopus)

A non-radical mechanism for methane hydroxylation at the diiron active site of soluble methane monooxygenase

Yoshizawa, K. & Yumura, T., May 23 2003, In : Chemistry - A European Journal. 9, 10, p. 2347-2358 12 p.

Research output: Contribution to journalArticle

methane monooxygenase
Hydroxylation
Methane
Methanol
Ligands
87 Citations (Scopus)
Methane
Methanol
Orbits
methane
methyl alcohol
25 Citations (Scopus)

A theoretical study of reactivity and regioselectivity in the hydroxylation of adamantane by ferrate(VI)

Shiota, Y., Kihara, N., Kamachi, T. & Yoshizawa, K., May 16 2003, In : Journal of Organic Chemistry. 68, 10, p. 3958-3965 8 p.

Research output: Contribution to journalArticle

Adamantane
Regioselectivity
Hydroxylation
Atoms
Hydrogen
17 Citations (Scopus)

A theoretical study of spin-orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect

Kondo, M. & Yoshizawa, K., Apr 29 2003, In : Chemical Physics Letters. 372, 3-4, p. 519-523 5 p.

Research output: Contribution to journalArticle

crossovers
Orbits
trapping
orbits
182 Citations (Scopus)

A theoretical study on the mechanism of camphor hydroxylation by compound I of cytochrome p450

Kamachi, T. & Yoshizawa, K., Apr 16 2003, In : Journal of the American Chemical Society. 125, 15, p. 4652-4661 10 p.

Research output: Contribution to journalArticle

Camphor
Hydroxylation
Cytochrome P-450 Enzyme System
Theoretical Models
Reaction intermediates
62 Citations (Scopus)
Epoxidation
Alkenes
Oxidants
Cytochrome P-450 Enzyme System
Density functional theory
34 Citations (Scopus)

Mechanistic proposals for direct benzene hydroxylation over Fe-ZSM-5 zeolite

Yoshizawa, K., Shiota, Y. & Kamachi, T., Oct 16 2003, In : Journal of Physical Chemistry B. 107, 41, p. 11404-11410 7 p.

Research output: Contribution to journalArticle

Hydroxylation
Benzene
proposals
benzene
Catalytic Domain
25 Citations (Scopus)

Molecular Orbital Interactions in the Nanostar Dendrimer

Tada, T., Nozaki, D., Kondo, M. & Yoshizawa, K., Dec 25 2003, In : Journal of Physical Chemistry B. 107, 51, p. 14204-14210 7 p.

Research output: Contribution to journalArticle

Dendrimers
dendrimers
Molecular orbitals
molecular orbitals
Perylene
9 Citations (Scopus)

Orbital Interactions between a C 60 Molecule and Cu(111) Surface

Ogawa, A., Tachibana, M., Kondo, M., Yoshizawa, K., Fujimoto, H. & Hoffmann, R., Nov 20 2003, In : Journal of Physical Chemistry B. 107, 46, p. 12672-12679 8 p.

Research output: Contribution to journalArticle

Adsorption
orbitals
Molecules
Monolayers
rings
30 Citations (Scopus)

Quantum transport effects in nanosized graphite sheets. II. Enhanced transport effects by heteroatoms

Tada, T. & Yoshizawa, K., Aug 28 2003, In : Journal of Physical Chemistry B. 107, 34, p. 8789-8793 5 p.

Research output: Contribution to journalArticle

Graphite
Molecular orbitals
molecular orbitals
graphite
Atoms
27 Citations (Scopus)

Theoretical Measurements of Conductance in an (AT)12 DNA Molecule

Tada, T., Kondo, M. & Yoshizawa, K., Nov 14 2003, In : ChemPhysChem. 4, 11, p. 1256-1260 5 p.

Research output: Contribution to journalArticle

deoxyribonucleic acid
Molecules
DNA
molecules
nucleic acids
2002

Density functional theory study on the C–H bond activation of alkane by cytochrome P450

Yoshizawa, K., Nov 1 2002, In : International Congress Series. 1233, C, p. 191-195 5 p.

Research output: Contribution to journalArticle

Alkanes
Isotopes
Cytochrome P-450 Enzyme System
Hydroxylation
66 Citations (Scopus)

Electron-phonon coupling in negatively charged acene- and phenanthrene-edge-type hydrocarbon crystals

Kato, T., Yoshizawa, K. & Hirao, K., Feb 22 2002, In : Journal of Chemical Physics. 116, 8, p. 3420-3429 10 p.

Research output: Contribution to journalArticle

phenanthrene
Hydrocarbons
hydrocarbons
Crystals
Electrons
22 Citations (Scopus)

Mechanism for the formaldehyde to formic acid and the formic acid to carbon dioxide conversions mediated by an iron-oxo species

Yumura, T., Amenomori, T., Kagawa, Y. & Yoshizawa, K., Jan 31 2002, In : Journal of Physical Chemistry A. 106, 4, p. 621-630 10 p.

Research output: Contribution to journalArticle

formic acid
formaldehyde
Carbon Dioxide
Formaldehyde
carbon dioxide
3 Citations (Scopus)

Possible photoinduced spin transitions in bis(phenylmethylenyl)[2.2]paracyclophanes. A spin-orbit coupling study

Kondo, M., Shiota, Y. & Yoshizawa, K., Aug 29 2002, In : Journal of Physical Chemistry A. 106, 34, p. 7915-7920 6 p.

Research output: Contribution to journalArticle

Excited states
Orbits
orbits
atomic energy levels
Hamiltonians
76 Citations (Scopus)

Quantum transport effects in nanosized graphite sheets

Tada, T. & Yoshizawa, K., Dec 16 2002, In : ChemPhysChem. 3, 12, p. 1035-1037 3 p.

Research output: Contribution to journalArticle

Graphite
switches
graphite
Switches
Molecular orbitals
28 Citations (Scopus)

Role of diagonal silicon-carbon interaction in the [2 + 2] cycloaddition of silene and acetylene

Yoshizawa, K., Kondo, Y., Kang, S. Y., Naka, A. & Isnikawa, M., Jul 22 2002, In : Organometallics. 21, 15, p. 3271-3277 7 p.

Research output: Contribution to journalArticle

Acetylene
Cycloaddition
cycloaddition
Silicon
acetylene
15 Citations (Scopus)

Second-order perturbational analysis of the interaction between graphite sheets

Yumura, T. & Yoshizawa, K., Jun 1 2002, In : Chemical Physics. 279, 2-3, p. 111-131 21 p.

Research output: Contribution to journalArticle

Graphite
graphite
slabs
interlayers
orbitals
29 Citations (Scopus)

Silicon-carbon unsaturated compounds. 65. Thermal and photochemical isomerization of trimethylsiloxy-and bis(trimethylsilyl)-substituted silacyclobut-3-enes

Naka, A., Ikadai, J., Motoike, S., Yoshizawa, K., Kondo, Y., Kang, S. Y. & Ishikawa, M., May 13 2002, In : Organometallics. 21, 10, p. 2033-2035 3 p.

Research output: Contribution to journalArticle

Unsaturated compounds
carbon compounds
Photolysis
Silicon
Isomerization
45 Citations (Scopus)

Small band-gap polymers involving tricyclic nonclassical thiophene as a building block

Tachibana, M., Tanaka, S., Yamashita, Y. & Yoshizawa, K., Apr 11 2002, In : Journal of Physical Chemistry B. 106, 14, p. 3549-3556 8 p.

Research output: Contribution to journalArticle

Thiophenes
Thiophene
thiophenes
Pyrazines
pyrazines
111 Citations (Scopus)

Sulfur-gold orbital interactions which determine the structure of alkanethiolate/Au(111) self-assembled monolayer systems

Tachibana, M., Yoshizawa, K., Ogawa, A., Fujimoto, H. & Hoffmann, R., Dec 12 2002, In : Journal of Physical Chemistry B. 106, 49, p. 12727-12736 10 p.

Research output: Contribution to journalArticle

Self assembled monolayers
Sulfur
Gold
Adsorption
sulfur
12 Citations (Scopus)

Superconductivity in acenes

Kato, T., Kondo, M., Yoshizawa, K. & Yamabe, T., Jan 28 2002, In : Synthetic Metals. 126, 1, p. 75-80 6 p.

Research output: Contribution to journalArticle

Molecular orbitals
Superconductivity
Stretching
superconductivity
Molecular vibrations
74 Citations (Scopus)
Alkanes
Isotopes
isotope effect
Paraffins
alkanes
33 Citations (Scopus)

Theoretical study on the mechanism of catalysis of coenzyme B 12-dependent diol dehydratase

Eda, M., Kamachi, T., Yoshizawa, K. & Toraya, T., Jul 1 2002, In : Bulletin of the Chemical Society of Japan. 75, 7, p. 1469-1481 13 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
Catalysis
Ions
Substrates
Hydrogen
2001

A cluster model study of the electron-phonon interaction magnesium diborate

Yoshizawa, K. & Kondo, M., Oct 22 2001, In : Journal of Chemical Physics. 115, 16, p. 7344-7347 4 p.

Research output: Contribution to journalArticle

Electron-phonon interactions
electron phonon interactions
Magnesium
magnesium
Molecular vibrations
50 Citations (Scopus)

A theoretical study of alcohol oxidation by ferrate

Ohta, T., Kamachi, T., Shiota, Y. & Yoshizawa, K., Jun 15 2001, In : Journal of Organic Chemistry. 66, 12, p. 4122-4131 10 p.

Research output: Contribution to journalArticle

Methanol
Alcohols
Oxidation
Formaldehyde
Organometallics
80 Citations (Scopus)

A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450

Yoshizawa, K., Kamachi, T. & Shiota, Y., Oct 10 2001, In : Journal of the American Chemical Society. 123, 40, p. 9806-9816 11 p.

Research output: Contribution to journalArticle

Hydroxylation
Alkanes
Kinetic energy
Paraffins
Cytochrome P-450 Enzyme System
7 Citations (Scopus)

Configurational inversion of the tetrahedral molecules CH4, SiH4, and GeH4

Yoshizawa, K. & Suzuki, A., Sep 1 2001, In : Chemical Physics. 271, 1-2, p. 41-54 14 p.

Research output: Contribution to journalArticle

Silanes
Methane
inversions
Molecules
Electrons
19 Citations (Scopus)

Electronic structures of gold nanowires

Hasegawa, A., Yoshizawa, K. & Hirao, K., Sep 21 2001, In : Chemical Physics Letters. 345, 5-6, p. 367-371 5 p.

Research output: Contribution to journalArticle

Gold
Nanowires
Electronic structure
nanowires
gold
26 Citations (Scopus)

Energetic feasibility of hydrogen abstraction and recombination in coenzyme B12-dependent diol dehydratase reaction

Toraya, T., Eda, M., Kamachi, T. & Yoshizawa, K., Jan 1 2001, In : Journal of Biochemistry. 130, 6, p. 865-872 8 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
Genetic Recombination
Hydrogen
Substrates
Propylene Glycol
4 Citations (Scopus)

First observation of clusters for solvated tropylium ions

Kinoshita, T., Wakisaka, A., Yasumoto, C., Takeuchi, K., Yoshizawa, K., Suzuki, A. & Yamabe, T., Sep 21 2001, In : Chemical Communications. 18, p. 1768-1769 2 p.

Research output: Contribution to journalArticle

Solvation
Mass spectrometers
Ions
tropylium
9 Citations (Scopus)

Inverse isotope effects in the superconductivity of acenes: A theoretical study

Kato, T., Yoshizawa, K. & Yamabe, T., Sep 7 2001, In : Chemical Physics Letters. 345, 1-2, p. 125-131 7 p.

Research output: Contribution to journalArticle

Superconductivity
Isotopes
isotope effect
superconductivity
Deuterium
31 Citations (Scopus)
Hydroxylation
Alkanes
Methane
Paraffins
alkanes
18 Citations (Scopus)

Regioselectivity in 2-methylbutane hydroxylation mediated by FeO+ and FeO2+

Yumura, T. & Yoshizawa, K., Apr 2 2001, In : Organometallics. 20, 7, p. 1397-1407 11 p.

Research output: Contribution to journalArticle

Regioselectivity
Hydroxylation
Atoms
Carbon
Discrete Fourier transforms
21 Citations (Scopus)
atomic energy levels
Anions
Cations
Orbits
anions
19 Citations (Scopus)

Synthesis and stereochemistry of cis- and trans-3,4-benzo-1,2-di(tert- butyl)-1,2-dimethyl-1,2-disilacyclobutene

Ishikawa, M., Ikadai, J., Naka, A., Ohshita, J., Kunai, A., Yoshizawa, K., Kang, S. Y. & Yamabe, T., Mar 19 2001, In : Organometallics. 20, 6, p. 1059-1061 3 p.

Research output: Contribution to journalArticle

Siloxanes
Stereochemistry
stereochemistry
Palladium
Oxygen
2 Citations (Scopus)

Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules

Suzuki, A., Kinoshita, T., Takeuchi, K., Wakisaka, A. & Yoshizawa, K., Nov 16 2001, In : Journal of Molecular Structure: THEOCHEM. 574, 1-3, p. 117-125 9 p.

Research output: Contribution to journalArticle

Methanol
Hydrogen
Hydrogen bonds
Theoretical Models
methyl alcohol
6 Citations (Scopus)
Lithium
Metals
Electrodes
Manganese
Atoms
2 Citations (Scopus)

Vibronic interaction in a copper oxide cluster

Kato, T., Kondo, M., Tachibana, M., Yamabe, T. & Yoshizawa, K., Sep 1 2001, In : Chemical Physics. 271, 1-2, p. 31-39 9 p.

Research output: Contribution to journalArticle

Copper oxides
copper oxides
Diamond
Superconducting materials
Copper
4 Citations (Scopus)

Vibronic interactions and Jahn-Teller effects in π-conjugated systems

Kato, T., Yoshizawa, K. & Yamabe, T., Mar 15 2001, In : Synthetic Metals. 119, 1-3, p. 217-218 2 p.

Research output: Contribution to journalArticle

Jahn-Teller effect
Benzene
benzene
interactions
Electronic properties
2000
8 Citations (Scopus)

An ab initio study on the structure and reactivity of 1,4-disilabenzene

Kang, S. Y., Yoshizawa, K., Yamabe, T., Naka, A. & Ishikawa, M., Oct 6 2000, In : Journal of Organometallic Chemistry. 611, 1-2, p. 280-287 8 p.

Research output: Contribution to journalArticle

Conversion Disorder
Acetylene
Cycloaddition Reaction
reactivity
Activation energy
30 Citations (Scopus)

Cavity ring-down spectroscopy and relative rate study of reactions of HCO radicals with O2, NO, NO2, and Cl2 at 295 K

Ninomiya, Y., Goto, M., Hashimoto, S., Kagawa, Y., Yoshizawa, K., Kawasaki, M., Wallington, T. J. & Hurley, M. D., Aug 1 2000, In : Journal of Physical Chemistry A. 104, 32, p. 7556-7564 9 p.

Research output: Contribution to journalArticle

Carbon Monoxide
diluents
Spectroscopy
cavities
rings
47 Citations (Scopus)
methane monooxygenase
Methane
Methanol
Enzymes
Atoms
8 Citations (Scopus)

Crystal orbital overlap population analysis of the capacity fading of metal-substituted spinel lithium manganate LiMn2O4

Hasegawa, A., Yoshizawa, K. & Yamabe, T., Nov 1 2000, In : Journal of the Electrochemical Society. 147, 11, p. 4052-4057 6 p.

Research output: Contribution to journalArticle

Lithium
Metals
Crystals
Manganese
Atoms
116 Citations (Scopus)
Methane
Phenol
Benzene
phenols
Phenols